2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazole-5-carboxylic acid;2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-propan-2-yl-3H-benzimidazole-5-carboxamide;propan-2-amine

C40H44N14O3 — CID 162178017

IUPAC2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazole-5-carboxylic acid;2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-propan-2-yl-3H-benzimidazole-5-carboxamide;propan-2-amine
SMILESCC(C)N.CC(C)NC(=O)c1ccc2nc(-c3cc(-c4cnn(C)c4)cnc3N)[nH]c2c1.Cn1cc(-c2cnc(N)c(-c3nc4ccc(C(=O)O)cc4[nH]3)c2)cn1
InChIInChI=1S/C20H21N7O.C17H14N6O2.C3H9N/c1-11(2)24-20(28)12-4-5-16-17(7-12)26-19(25-16)15-6-13(8-22-18(15)21)14-9-23-27(3)10-14;1-23-8-11(7-20-23)10-4-12(15(18)19-6-10)16-21-13-3-2-9(17(24)25)5-14(13)22-16;1-3(2)4/h4-11H,1-3H3,(H2,21,22)(H,24,28)(H,25,26);2-8H,1H3,(H2,18,19)(H,21,22)(H,24,25);3H,4H2,1-2H3
InChIKeyZOQMXNPSPAZYMO-UHFFFAOYSA-N
MW768.89 g/mol
LogP5.41
Rot. Bonds7

About 2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazole-5-carboxylic acid;2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-propan-2-yl-3H-benzimidazole-5-carboxamide;propan-2-amine

2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazole-5-carboxylic acid;2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-propan-2-yl-3H-benzimidazole-5-carboxamide;propan-2-amine (PubChem CID 162178017) has the molecular formula C40H44N14O3 and a molecular weight of 768.89 g/mol. Its IUPAC name is 2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazole-5-carboxylic acid;2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-propan-2-yl-3H-benzimidazole-5-carboxamide;propan-2-amine.

Molecular Properties

Compound Name2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazole-5-carboxylic acid;2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-propan-2-yl-3H-benzimidazole-5-carboxamide;propan-2-amine
PubChem CID162178017
Molecular FormulaC40H44N14O3
Molecular Weight768.89 g/mol
Exact Mass768.37
IUPAC Name2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazole-5-carboxylic acid;2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-propan-2-yl-3H-benzimidazole-5-carboxamide;propan-2-amine
SMILESCC(C)N.CC(C)NC(=O)c1ccc2nc(-c3cc(-c4cnn(C)c4)cnc3N)[nH]c2c1.Cn1cc(-c2cnc(N)c(-c3nc4ccc(C(=O)O)cc4[nH]3)c2)cn1
InChIInChI=1S/C20H21N7O.C17H14N6O2.C3H9N/c1-11(2)24-20(28)12-4-5-16-17(7-12)26-19(25-16)15-6-13(8-22-18(15)21)14-9-23-27(3)10-14;1-23-8-11(7-20-23)10-4-12(15(18)19-6-10)16-21-13-3-2-9(17(24)25)5-14(13)22-16;1-3(2)4/h4-11H,1-3H3,(H2,21,22)(H,24,28)(H,25,26);2-8H,1H3,(H2,18,19)(H,21,22)(H,24,25);3H,4H2,1-2H3
InChIKeyZOQMXNPSPAZYMO-UHFFFAOYSA-N
XLogP5.41
TPSA263.24 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500768.89
LogP ≤ 55.41
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze 2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazole-5-carboxylic acid;2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-propan-2-yl-3H-benzimidazole-5-carboxamide;propan-2-amine with MolForge

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Related Compounds

SSTR3 Antagonist 3A
CID 86279005
ethyl 2-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-4-carboxylate
CID 118710525
5-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylic acid
CID 118710534
4-[4-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]methyl]-2-oxopyrrolidin-1-yl]benzoic acid
CID 66892978
ethyl 2-[(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-4-carboxylate
CID 118710526
2-[(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-4-carboxylic acid
CID 118710533
5-[(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylic acid
CID 118710535
6-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylic acid
CID 118710536
6-[(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylic acid
CID 118710537
4-[[3-[8-[[6-(2-Methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid
CID 71525522
3-[1-[[4-(1H-imidazol-2-yl)phenyl]methyl]piperidin-4-yl]-2-(4-phenylphenyl)benzimidazole-5-carboxylic acid
CID 44527656
2-(2-pyridin-3-yl-4-pyridinyl)-3H-benzimidazole-5-carboxylic acid
CID 166629181

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazole-5-carboxylic acid;2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-propan-2-yl-3H-benzimidazole-5-carboxamide;propan-2-amine?
The IUPAC name of 2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazole-5-carboxylic acid;2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-propan-2-yl-3H-benzimidazole-5-carboxamide;propan-2-amine (CID 162178017) is 2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazole-5-carboxylic acid;2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-propan-2-yl-3H-benzimidazole-5-carboxamide;propan-2-amine.
What is the SMILES notation for 2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazole-5-carboxylic acid;2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-propan-2-yl-3H-benzimidazole-5-carboxamide;propan-2-amine?
The canonical SMILES for 2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazole-5-carboxylic acid;2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-propan-2-yl-3H-benzimidazole-5-carboxamide;propan-2-amine is CC(C)N.CC(C)NC(=O)c1ccc2nc(-c3cc(-c4cnn(C)c4)cnc3N)[nH]c2c1.Cn1cc(-c2cnc(N)c(-c3nc4ccc(C(=O)O)cc4[nH]3)c2)cn1.
What is the InChIKey of 2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazole-5-carboxylic acid;2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-propan-2-yl-3H-benzimidazole-5-carboxamide;propan-2-amine?
The InChIKey is ZOQMXNPSPAZYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O.C17H14N6O2.C3H9N/c1-11(2)24-20(28)12-4-5-16-17(7-12)26-19(25-16)15-6-13(8-22-18(15)21)14-9-23-27(3)10-14;1-23-8-11(7-20-23)10-4-12(15(18)19-6-10)16-21-13-3-2-9(17(24)25)5-14(13)22-16;1-3(2)4/h4-11H,1-3H3,(H2,21,22)(H,24,28)(H,25,26);2-8H,1H3,(H2,18,19)(H,21,22)(H,24,25);3H,4H2,1-2H3.
What are the key properties of 2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazole-5-carboxylic acid;2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-propan-2-yl-3H-benzimidazole-5-carboxamide;propan-2-amine?
2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazole-5-carboxylic acid;2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-propan-2-yl-3H-benzimidazole-5-carboxamide;propan-2-amine has a molecular weight of 768.89 g/mol, XLogP of 5.41, 7 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-3H-benzimidazole-5-carboxylic acid;2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-propan-2-yl-3H-benzimidazole-5-carboxamide;propan-2-amine is sourced from PubChem (CID 162178017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).